4-carbamothioyl-N-(2-oxooxolan-3-yl)benzamide

C12H12N2O3S — CID 43822810

IUPAC4-carbamothioyl-N-(2-oxooxolan-3-yl)benzamide
SMILESNC(=S)c1ccc(C(=O)NC2CCOC2=O)cc1
InChIInChI=1S/C12H12N2O3S/c13-10(18)7-1-3-8(4-2-7)11(15)14-9-5-6-17-12(9)16/h1-4,9H,5-6H2,(H2,13,18)(H,14,15)
InChIKeyZKTVMYWHGJTXJH-UHFFFAOYSA-N
MW264.31 g/mol
LogP0.37
Rot. Bonds3

About 4-carbamothioyl-N-(2-oxooxolan-3-yl)benzamide

4-carbamothioyl-N-(2-oxooxolan-3-yl)benzamide (PubChem CID 43822810) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 4-carbamothioyl-N-(2-oxooxolan-3-yl)benzamide.

Molecular Properties

Compound Name4-carbamothioyl-N-(2-oxooxolan-3-yl)benzamide
PubChem CID43822810
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name4-carbamothioyl-N-(2-oxooxolan-3-yl)benzamide
SMILESNC(=S)c1ccc(C(=O)NC2CCOC2=O)cc1
InChIInChI=1S/C12H12N2O3S/c13-10(18)7-1-3-8(4-2-7)11(15)14-9-5-6-17-12(9)16/h1-4,9H,5-6H2,(H2,13,18)(H,14,15)
InChIKeyZKTVMYWHGJTXJH-UHFFFAOYSA-N
XLogP0.37
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-carbamothioyl-N-(2-oxooxolan-3-yl)benzamide?
The IUPAC name of 4-carbamothioyl-N-(2-oxooxolan-3-yl)benzamide (CID 43822810) is 4-carbamothioyl-N-(2-oxooxolan-3-yl)benzamide.
What is the SMILES notation for 4-carbamothioyl-N-(2-oxooxolan-3-yl)benzamide?
The canonical SMILES for 4-carbamothioyl-N-(2-oxooxolan-3-yl)benzamide is NC(=S)c1ccc(C(=O)NC2CCOC2=O)cc1.
What is the InChIKey of 4-carbamothioyl-N-(2-oxooxolan-3-yl)benzamide?
The InChIKey is ZKTVMYWHGJTXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c13-10(18)7-1-3-8(4-2-7)11(15)14-9-5-6-17-12(9)16/h1-4,9H,5-6H2,(H2,13,18)(H,14,15).
What are the key properties of 4-carbamothioyl-N-(2-oxooxolan-3-yl)benzamide?
4-carbamothioyl-N-(2-oxooxolan-3-yl)benzamide has a molecular weight of 264.31 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamothioyl-N-(2-oxooxolan-3-yl)benzamide is sourced from PubChem (CID 43822810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).